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Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2016-12-28
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Water solubility:
ca. 20.12 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no Melting point used.
Input: log Kow = 3.93 (exp)
This result is supported by two secondary spources :
- A water solubility(est) of 30 mg/L at 20°C is reported for linalyl acetate in the OECD SIDS Initial Assessment Report, OECD 2002, SIAM 14, Paris, France; 26-28 March 2002;
- A water solubility(est) of 8.2 mg/L at 25°C is reported for linalyl acetate in the HSDB peer reviewed database recommended in ECHA Guidance [US EPA; Estimation Program Interface (EPI) Suite. Ver. 3.20. February, 2007. Available from, as of Jun 24, 2008:http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm]

SMILES : CC(=CCCC(C)(C=C)OC(=O)C)C

MOL FOR: C12H20O2

MOL WT : 196.29

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 4.39

Log Kow (experimental): 3.93

Log Kow used by Water solubility estimates: 6.99

CAS No:000115 -95 -7

Name: LANALYL ACETATE

Refer : Griffin,s et al. (1999)

Log Kow used by water solubility estimates: 3.93

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)

Correction(s):       value

No Applicable Correction Factors

Log Water Solubility (in moles/L) : -3.989

Water Solubility at 25 deg C (mg/L): 20.12

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of solubility of the test item.

The calculated water solubility is 20.12 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2016-12-28
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Specific details on test material used for the study:
Input: SMILE notation:C1(=C\CCC(\C=C\C(C(C)C)CC1)=C)\C
Water solubility:
ca. 0.013 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no melting point used.
Input: LogKow = 6.99 (est)

SMILES : C1(=C\CCC(\C=C\C(C(C)C)CC1)=C)\C

MOL FOR: C15H24

MOL WT : 204.36

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 6.99

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 6.99

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796-0.854 log Kow-0.00728 MW + Correction (used when Melting point NOT available)

Correction(s):       value

Hydrocarbon :       -0.537

Log Water Solubility (in moles/L) : -7.202

Water Solubility at 25 deg C (mg/L): 0.01283

Conclusions:
Interpretation of results: Insoluble (< 0.1 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of very low solubility of the substance.

The calculated water solubility is 0,01283 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
not specified
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
No data
Specific details on test material used for the study:
no data
Water solubility:
1 590 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Remarks:
experimental data
Conclusions:
Interpretation of results: soluble (1000-10000 mg/L)
Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A water solubility of 1590 mg/L at 25°C is reported for linalool (no data on purity, nor method, nor pH).

Description of key information

Major components of the substance (more than 78% of the composition) ranging between 0.01283 and 1590 mg/L at ambient temperature (literature and QSAR).

Key value for chemical safety assessment

Additional information

No study was conducted on the oil itself.

The test item is a natural complex substance (NCS). It is a UVCB with constituents of different solubility. Therefore the global solubility of the oil will depend on the loading rate (with varying ratio of constituents in the dissolved phase).

Even if the substance is a mixture of several constituents, three of them represent more than 78% of that mixture. Therefore a Weight of Evidence approach was considered and the water solubility of the major constituents of the substance was gathered (literature data or QSAR estimations).

Literature provided data for one major constituent of the substance:

- linalool WS ca 1590 mg/L at 25°C.

For two other major constituents of the substance, the dataset was completed with a valid QSAR estimation (supported by secondary literature, when available):

- linalyl acetate WS ca 20.12 mg/L at 25°C supported by OECD SIDs (30mg/L at 20°C) and HSDB (8.2mg/L at 25°C),

- germacrene D, WS ca 0.01283 mg/L at 25°C.

As no CSA is required for the tonnage band of concern, no key value was retained (nor calculated weighted WS nor worst-case).